CID 471104

Chloro(dinitro)[?]one

Structural Information

Molecular Formula
C17H11ClN2O6
SMILES
C1CC2C3=C(C=C(C(=C3C1)Cl)[N+](=O)[O-])OC4=C(C2=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H11ClN2O6/c18-16-9-2-1-3-10-15(9)14(7-12(16)20(24)25)26-13-5-4-8(19(22)23)6-11(13)17(10)21/h4-7,10H,1-3H2
InChIKey
PDRFRMHORQZSGY-UHFFFAOYSA-N
Compound name
15-chloro-6,16-dinitro-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3(8),4,6,14,16-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.03058 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.03786 186.5
[M+Na]+ 397.01980 191.8
[M-H]- 373.02330 192.9
[M+NH4]+ 392.06440 198.3
[M+K]+ 412.99374 185.9
[M+H-H2O]+ 357.02784 189.0
[M+HCOO]- 419.02878 199.1
[M+CH3COO]- 433.04443 209.0
[M+Na-2H]- 395.00525 194.8
[M]+ 374.03003 184.6
[M]- 374.03113 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.